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CAS 1125-99-1 1-Pyrrolidino-1-cyclohexene molecular structure lightbox
CAS RN: 1125-99-1

1-Pyrrolidino-1-cyclohexene

  • Product code: SSC-012907
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1125-99-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Hong Kong Inquiry

1125-99-1 / 1-(cyclohexen-1-yl)pyrrolidine

1-Pyrrolidino-1-cyclohexene | RefChem:828411 | 1-(cyclohex-1-en-1-yl)pyrrolidine

Standard CAS: 1125-99-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1125-99-1
Multi CAS
Yes
Molecular Formula
C10H17N
Molecular Weight
151.250000
Exact Mass
151.136100
SMILES
C1CCC(=CC1)N2CCCC2
InChI
InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2
InChIKey
KTZNVZJECQAMBV-UHFFFAOYSA-N
Synonyms
1-Pyrrolidino-1-cyclohexene RefChem:828411 1-(cyclohex-1-en-1-yl)pyrrolidine 1-(Cyclohexen-1-yl)pyrrolidine 1-Pyrrolidinocyclohexene

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
47.36
TPSA
3.24

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (91.1%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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